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PUBCHEM-ZINC05487257

 MMsINC code: MMs03283499
Type: Neutral
Formula: C37H38N2S2
SMILES:   S(CCCCCCCCCCCSc1c2c(nc3c1cccc3)cccc2)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C37H38N2S2/c1(2-4-6-16-26-40-36-28-18-8-12-22-32(28)38-33-23-13-9-19-29(33)36)3-5-7-17-27-41-37-30-20-10-14-24-34(30)39-35-25-15-11-21-31(35)37/h8-15,18-25H,1-7,16-17,26-27H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.857 g/mol  logS: -13.4756  SlogP: 11.4847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246546  Sterimol/B1: 2.43791  Sterimol/B2: 3.69945  Sterimol/B3: 3.99123
  Sterimol/B4: 9.63347  Sterimol/L: 26.5276 
 
 Surface and Volume Properties
  Accessible surface: 1008.06  Positive charged surface: 619.184  Negative charged surface: 372.243  Volume: 588.75
  Hydrophobic surface: 911.873  Hydrophilic surface: 96.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.